Geometry & MOs

Info

ID:	36679
PubChem CID:	8010948
Reduced:	OSN5C11H19 (1)
Stoich.:	ABC5D11E19 (1)
Weight, g/mol:	269.131031
ΔH_f, kcal/mol:	-8.59
Dipole, Da:	6.19
IP(EA), eV:	-8.44(0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone

Drug info:

PubChemData

Smile

C[C@@H]1CCC[C@@H](N1C(=O)CSC2=NNC(=N2)N)C

DOS

IR

Vibrations